5-(3-methylpiperidine-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 549001
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCCC(C2)C)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-13(2)9-22-11-16(19(25)21-14(3)4)18(24)17(12-22)20(26)23-8-6-7-15(5)10-23/h11-15H,6-10H2,1-5H3,(H,21,25)
• InChIKey: HGTHHQLUZHXRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylpiperidine-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-5-(3-methylpiperidine-1-carbonyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 1-isobutyl-N-isopropyl-5-[(3-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.03
• LOG S: -4.72
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 102.9194 cm^3
• 极化性: 39.259174 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.447484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1214528
• LogD (pH = 7.4): 2.1214538
• Log P: 2.1214538